The nature of the Cr-C bond: direct estimation of aromaticity in Fischer carbenes

Report for the scientific sojourn at the the Philipps-Universität Marburg, Germany, from september to december 2007. For the first, we employed the Energy-Decomposition Analysis (EDA) to investigate aromaticity on Fischer carbenes as it is related through all the reaction mechanisms studied in my PhD thesis. This powerful tool, compared with other well-known aromaticity indices in the literature like NICS, is useful not only for quantitative results but also to measure the degree of conjugation or hyperconjugation in molecules. Our results showed for the annelated benzenoid systems studied here, that electron density is more concentrated on the outer rings than in the central one. The strain-induced bond localization plays a major role as a driven force to keep the more substituted ring as the less aromatic. The discussion presented in this work was contrasted at different levels of theory to calibrate the method and ensure the consistency of our results. We think these conclusions can also be extended to arene chemistry for explaining aromaticity and regioselectivity reactions found in those systems.In the second work, we have employed the Turbomole program package and density-functionals of the best performance in the state of art, to explore reaction mechanisms in the noble gas chemistry. Particularly, we were interested in compounds of the form H--Ng--Ng--F (where Ng (Noble Gas) = Ar, Kr and Xe) and we investigated the relative stability of these species. Our quantum chemical calculations predict that the dixenon compound HXeXeF has an activation barrier for decomposition of 11 kcal/mol which should be large enough to identify the molecule in a low-temperature matrix. The other noble gases present lower activation barriers and therefore are more labile and difficult to be observable systems experimentally.

Evidence on the determinants of foreign direct investment: the case of three european regions

This study aims at analyzing the determinants of FDI (foreign direct investment) inflows for a group of European regions. The originality of this approach lies in the use of disaggregated regional data. First, we develop a qualitative description of our database and discuss the importance of the macroeconomic determinants in attracting FDI. Then, we provide an econometric exercise to identify the potential determinants of FDI. In spite of choosing regions presenting economic similarities, we show that regional FDI inflows rely on a combination of factors that differs from one region to another.

Creating the Gorizia-Goriska euroregion: an European cross-border administrative model for integrated socio-economic development in the upper adriatic. Crossborder co-operation as a tool for trans-national integration and conflict resolution

Contribució al Seminari: "Les Euroregions: Experiències i aprenatges per a l’Euroregió Pirineus-Mediterrània", 15-16 de desembre de 2005

The Olympic Games as a tool for urban renewal: the experience of Barcelona’92 Olympic Village

Paper discussing on the impact of the Games on the urban development of host cities, analysing in particular the Barcelona'92 Olympic Village. This article was published in the book entitled "Olympic Villages: a hundred years of urban planning and shared experiences" compiling the papers given at the 1997 International Symposium on International Chair in Olympism (IOC-UAB).

Interlinkages and forecasting made possible by the use of the DECOIN analytical tool kit

This technical report is a document prepared as a deliverable [D4.3 Report of the Interlinkages and forecasting prototype tool] of a EU project – DECOIN Project No. 044428 - FP6-2005-SSP-5A. The text is divided into 4 sections: (1) this short introductory section explains the purpose of the report; (2) the second section provides a general discussion of a systemic problem found in existing quantitative analysis of sustainability. It addresses the epistemological implications of complexity, which entails the need of dealing with the existence of Multiple-Scales and non-equivalent narratives (multiple dimensions/attributes) to be used to define sustainability issues. There is an unavoidable tension between a “steady-state view” (= the perception of what is going on now – reflecting a PAST --& PRESENT view of the reality) versus an “evolutionary view” (= the unknown transformation that we have to expect in the process of becoming of the observed reality and in the observer – reflecting a PRESENT --& FUTURE view of the reality). The section ends by listing the implications of these points on the choice of integrated packages of sustainability indicators; (3) the third section illustrates the potentiality of the DECOIN toolkit for the study of sustainability trade-offs and linkages across indicators using quantitative examples taken from cases study of another EU project (SMILE). In particular, this section starts by addressing the existence of internal constraints to sustainability (economic versus social aspects). The narrative chosen for this discussion focuses on the dark side of ageing and immigration on the economic viability of social systems. Then the section continues by exploring external constraints to sustainability (economic development vs the environment). The narrative chosen for this discussion focuses on the dark side of current strategy of economic development based on externalization and the “bubbles-disease”; (4) the last section presents a critical appraisal of the quality of energy data found in energy statistics. It starts with a discussion of the general goal of statistical accounting. Then it introduces the concept of multipurpose grammars. The second part uses the experience made in the activities of the DECOIN project to answer the question: how useful are EUROSTAT energy statistics? The answer starts with an analysis of basic epistemological problems associated with accounting of energy. This discussion leads to the acknowledgment of an important epistemological problem: the unavoidable bifurcations in the mechanism of accounting needed to generate energy statistics. By using numerical example the text deals with the following issues: (i) the pitfalls of the actual system of accounting in energy statistics; (ii) a critical appraisal of the actual system of accounting in BP statistics; (iii) a critical appraisal of the actual system of accounting in Eurostat statistics. The section ends by proposing an innovative method to represent energy statistics which can result more useful for those willing develop sustainability indicators.

Development of a tool for the construction of "ground truth" for complex color images with text

Aquesta memoria resumeix el treball de final de carrera d’Enginyeria Superior d’Informàtica. Explicarà les principals raons que han motivat el projecte així com exemples que il·lustren l’aplicació resultant. En aquest cas el software intentarà resoldre la actual necessitat que hi ha de tenir dades de Ground Truth per als algoritmes de segmentació de text per imatges de color complexes. Tots els procesos seran explicats en els diferents capítols partint de la definició del problema, la planificació, els requeriments i el disseny fins a completar la il·lustració dels resultats del programa i les dades de Ground Truth resultants.

Educació ambiental: diagnosi dels equipaments del Parc del Garraf

El present projecte es centra en l’estudi de l’educació ambiental als equipaments del Parc del Garraf. Amb l’estudi de les característiques d’aquest tipus d’educació en aquests equipaments, que es troben tant a l’interior del parc com fora, però amb influència directa sobre ell, s’ha pogut constatar que l’educació ambiental és l’eina principal utilitzada per a articular la coneixença del parc i apropar els usuaris al medi natural del Garraf, materialitzant-se en una elevada i diversificada oferta de programes i activitats. A l’anàlisi realitzat, es determina que segons la naturalesa dels equipaments estudiats, el tractament d’una mateixa temàtica es desenvolupa de manera molt diferent en funció de les seves característiques intrínseques i els recursos disponibles. Finalment s’ha elaborat un conjunt de propostes per tal de millorar els programes d’activitats, la infraestructura i el conjunt de característiques dels equipaments seleccionats, relacionats directa o indirectament amb l’educació ambiental.

Asymmetric standing facilities: an unexploited monetary policy tool

This paper analyzes the role of standing facilities in the determination of the demand for reserves in the overnight money market. In particular, we study how the asymmetric nature of the deposit and lending facilities could be used as a powerful policy tool for the simultaneous control of prices and quantities in the market for daily funds.

CAT (Curator Archiving Tool): improving access to web archives

PADICAT is the web archive created in 2005 in Catalonia (Spain ) by the Library of Catalonia (BC ) , the National Library of Catalonia , with the aim of collecting , processing and providing permanent access to the digital heritage of Catalonia . Its harvesting strategy is based on the hybrid model ( of massive harvesting . SPA top level domain ; selective compilation of the web site output of Catalan organizations; focused harvesting of public events) . The system provides open access to the whole collection , on the Internet . We consider necessary to complement the current search for new and visualization software with open source software tool, CAT ( Curator Archiving Tool) , composed by three modules aimed to effectively managing the processes of human cataloguing ; to publish directories where the digital resources and special collections ; and to offer statistical information of added value to end users. Within the framework of the International Internet Preservation Consortium meeting ( Vienna 2010) , the progress in the development of this new tool, and the philosophy that has motivated his design, are presented to the international community.

Ra isotopes and Rn as a tool for the water management resources: the Alberquillas aquifer (Málaga-Granada)

The aim of this project is to evaluate the importance of submarine groundwater discharge sector in order to improve the water balance in Málaga-Granada region. The approach of this study arose from the the geology and the aquifers that indicate that there could be some discharge to the sea between Maro (Málaga) and Almuñécar (Granada) and the Andalusian’s Government and its Water Agence were really interested in evaluating it because there is a lot of population and few water available and the magnitude of groundwater discharge has generated controversy. Is well known that water is a scarce resource in this area and it’s very important for the society and for the environment. The legislation, the water policies, the knowledge of the aquifer and the geology, the water dynamics, the land use and the water perception in the society might help the management of this resource not just in Andalusia but in all the Mediterranean basin. The main objective is to evaluate the submarine groundwater discharge from the Alberquillas Aqufier to the sea by measuring 222Rn and Ra isotopes. Specific objectives have been established to achieve the main objective: A) Reveal the importance of water resources in the Mediterranean basin; B) Learn radiometric techniques for the study of groundwater discharge to the sea; C) Learn of sampling techniques of water samples for the measurement of Ra and Rn; D) Learn the techniques for measuring Ra (RaDeCC) and Rn (RAD7); E) Interpretation and discussion of results. During this semester, and in addition of the present study in Málaga- Granada region, the author has participated in the initial phase (sampling, analysis and interpretation of preliminary results) of other research projects focused on the study of submarine groundwater discharges through the use of Ra isotopes and 222Rn. These studies have been developed in different areas, including Alt Empordà (Roses and Sant Pere Pescador), Maresme with CMIMA’s group (Mediterranean Center for Marine and Environmental Research), Delta de l’Ebre, Peñíscola and Mallorca with the IMEDEA’s group (Mediterranean Institute for Advanced Studies).

Desenvolupament de codis numèrics per a la resolució de fluxos turbulents en ordinadors paral·lels emprant discretitzacions tipus symmetry-preserving

Projecte de recerca elaborat a partir d’una estada a la University of Groningen, Holanda, entre 2007 i 2009. La simulació directa de la turbulència (DNS) és una eina clau dins de la mecànica de fluids computacional. Per una banda permet conèixer millor la física de la turbulència i per l'altra els resultats obtinguts són claus per el desenvolupament dels models de turbulència. No obstant, el DNS no és una tècnica vàlida per a la gran majoria d'aplicacions industrials degut al elevats costos computacionals. Per tant, és necessari cert grau de modelització de la turbulència. En aquest context, s'han introduïts importants millores basades en la modelització del terme convectiu (no lineal) emprant symmetry-preserving regularizations. En tracta de modificar adequadament el terme convectiu a fi de reduir la producció d'escales més i més petites (vortex-stretching) tot mantenint tots els invariants de les equacions originals. Fins ara, aquest models s'han emprat amb èxit per nombres de Rayleigh (Ra) relativament elevats. En aquest punt, disposar de resultats DNS per a configuracions més complexes i nombres de Ra més elevats és clau. En aquest contexte, s'han dut a terme simulacions DNS en el supercomputador MareNostrum d'una Differentially Heated Cavity amb Ra=1e11 i Pr=0.71 durant el primer any dels dos que consta el projecte. A més a més, s'ha adaptat el codi a fi de poder simular el fluxe al voltant d'un cub sobre una pared amb Re=10000. Aquestes simulacions DNS són les més grans fetes fins ara per aquestes configuracions i la seva correcta modelització és un gran repte degut la complexitat dels fluxes. Aquestes noves simulacions DNS estan aportant nous coneixements a la física de la turbulència i aportant resultats indispensables per al progrés de les modelitzacións tipus symmetry-preserving regularization.

Straightening out the concept of direct and indirect input requirements

Gim & Kim (1998) proposed a generalization of Jeong (1982, 1984) reinterpretation of the Hawkins-Simon condition for macroeconomic stability to off-diagonal matrix elements. This generalization is conceptually relevant for it offers a complementary view of interindustry linkages beyond final or net output influence. The extension is completely similar to the 'total flow' idea introduced by Szyrmer (1992) or the 'output-to-output' multiplier of Miller & Blair (2009). However the practical implementation of Gim & Kim is actually faulty since it confuses the appropriate order of output normalization. We provide a new and elementary solution for the correct formalization using standard interindustry accounting concepts.

Detecció, identificació de Mycobacterium tuberculosis i caracterització molecular de la resistència als principals antituberculosos en mostra clínica directa mitjançant piroseqüenciació: aplicabilitat en l’estudi de la clonalitat de les soques.

L’augment de soques de Mycobacerium tuberculosis multiresistents i l’aparició de soques extremadament resistents, ha posat de manifest la necessitat de disposar de nous mètodes de detecció precoç de M.tuberculosis i les seves resistències als principals fàrmacs antituberculosos, així com l’estudi eficaç dels brots, per a poder dur a terme un control eficient de la malaltia. L’objectiu de l’estudi va ser determinar la capacitat de la piroseqüenciació per a detectar i identificar micobacteris a partir d’aïllats clínics i mostra directa, determinar el seu patró de resistència a Rifampicina, Isoniacida, Etambutol, Fluoroquinolones, Canamicina i Capreomicina i explorar la seva potencialitat per a ser emprada en el tipatge molecular de les soques. Mitjançant la optimització de la tecnologia de la piroseqüenciació pels gens analitzats, i el disseny de primers específics, hem verificat la utilitat de la piroseqüenciació per al maneig de la tuberculosi. S’ha pogut estudiar la presència de mutacions relacionades amb resistències a fàrmacs de primera línia en el 96.5% de les posicions analitzades en soca clínica i en el 70.4% en mostra directa. Van concordar amb el resultats obtinguts per altres mètodes fenotípics i/o fenotípics el 97.1% i el 98.2% del resultats obtinguts en soca clínica i mostra directa respectivament. La piroseqüenciació ens ha permet analitzar la presència de mutacions relacionades amb resistències a antituberculosos de segona línia, servint com a mètode de confirmació en l’anàlisi d’altres mètodes genotípics. La tècnica ens ha permès també identificar els principals micobacteris no tuberculosos implicats en la infecció humana, sòls o en coinfecció. Resultats preliminars mostren que l’anàlisi amb piroseqüenciació pot ser d’utilitat per l’estudi clonal de les soques de M.tuberculosis. Les nostres observacions mostren la piroseqüenciació com una eina valuosa en l’àmbit clínic, ja que permet una reducció de la demora del diagnòstic, estudi filogenètic i detecció de resistències M.tuberculosis, i per tant una millora de l’aplicació del tractament adequat, ajudant al control de la malaltia.

A DVD authoring tool for GNU/Linuxdesktop systems

Projecte denominat Mistelix, una eina d'autoria de DVD en codi obert per a sistemes GNU / Linux.

A Method and Tool to Support the Analysis and Enhance the Understanding of Peer-to-Peer Learning Experiences

In this paper we look at how a web-based social software can be used to make qualitative data analysis of online peer-to-peer learning experiences. Specifically, we propose to use Cohere, a web-based social sense-making tool, to observe, track, annotate and visualize discussion group activities in online courses. We define a specific methodology for data observation and structuring, and present results of the analysis of peer interactions conducted in discussion forum in a real case study of a P2PU course. Finally we discuss how network visualization and analysis can be used to gather a better understanding of the peer-to-peer learning experience. To do so, we provide preliminary insights on the social, dialogical and conceptual connections that have been generated within one online discussion group.